2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2R)-5-methyl-7-oxo-1H,2H,4H,5H,7H-furo[3,4-d][1,3]thiazin-2-yl]methyl}carbamoyl)methylidene]amino]oxy}acetic acid

• ChemBase编号: 163912
• 分子式: C15H17N5O6S2
• 平均质量: 427.45538
• 单一同位素质量: 427.06202529
• SMILES: S1[C@@H](NC2=C(C1)C(OC2=O)C)CNC(=O)/C(=N\OCC(=O)O)/c1csc(n1)N
• Canonical SMILES: OC(=O)CO/N=C(/c1csc(n1)N)\C(=O)NC[C@H]1SCC2=C(N1)C(=O)OC2C
• InChI: InChI=1S/C15H17N5O6S2/c1-6-7-4-27-9(19-11(7)14(24)26-6)2-17-13(23)12(20-25-3-10(21)22)8-5-28-15(16)18-8/h5-6,9,19H,2-4H2,1H3,(H2,16,18)(H,17,23)(H,21,22)/b20-12-/t6?,9-/m1/s1
• InChIKey: VGFXYCFOQOJNFI-FTDPZVIESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2R)-5-methyl-7-oxo-1H,2H,4H,5H,7H-furo[3,4-d][1,3]thiazin-2-yl]methyl}carbamoyl)methylidene]amino]oxy}acetic acid
• IUPAC传统名: {[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2R)-5-methyl-7-oxo-1H,2H,4H,5H-furo[3,4-d][1,3]thiazin-2-yl]methyl}carbamoyl)methylidene]amino]oxy}acetic acid
• 别名: 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-[[[(2R,5RS)-5-methyl-7-oxo-1,2,5,7-tetrahydro-4H-furo[3,4-d][1,3]thiazin-2-yl]methyl]amino]-2-oxoethylidene]amino]oxy]acetic Acid; Cefixime EP Impurity B

登记号

• PubChem SID: 162258047
• PubChem CID: 71314610

理论计算性质

• Acid pKa: 3.2586336
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.8755677
• LogD (pH = 7.4): -3.2654963
• Log P: -0.8529142
• 摩尔折射率: 100.2159 cm^3
• 极化性: 38.098686 Å^3
• 极化表面积: 165.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C242810

Cefixime EP Impurity B is an impurity of the third generation cephalosporin antibiotic, Cefixime (C242800).

参考文献

• Bian, L. et al.: Yao. Fen. Zaz., 30, 872 (2010)